The University of Southampton
University of Southampton Institutional Repository

Simulation of photoelectron and electronic spectra of small molecules

Chau, F. T., Lee, E. P. F., Mok, D. K. W., Wang, D. C. and Dyke, J. M. (2000) Simulation of photoelectron and electronic spectra of small molecules Journal of Electron Spectroscopy and Related Phenomena, 108, (1-3), pp. 75-88. (doi:10.1016/S0368-2048(00)00147-X).

Record type: Article

Abstract

In this contribution, a description is given of the application of high-level ab initio calculations and Franck-Condon analysis to study some photoelectron and electronic spectra, where there were uncertainties in their assignments. The spectra chosen are the He I photoelectron spectrum of BrO2 and the single vibrational level (SVL) dispersed fluorescence spectra of AlCN and AlNC. With suitable ab initio calculations and subsequent spectral simulations, assignments of these spectra can now be made. In addition, the iterative Franck-Condon analysis (IFCA) procedure was also applied to some of these spectra to derive excited and ionic state geometries. In the investigation of the He I photoelectron spectrum observed when O(P-3) reacted with Br-2((1)Sigma(g)(+)), calculations were performed on the low-lying triplet states of both BrOBr and BrBrO and their low-lying cationic quartet states for the first time. It was found that there are a number of weakly bound triplet radical-radical states and quartet radical-cation states for both BrOBr and BrBrO. (C) 2000 Elsevier Science B.V. All rights reserved.

Full text not available from this repository.

More information

Published date: 1 July 2000
Keywords: franck-condon, ab initio calculation, fluorescence spectroscopy, photoelectron spectroscopyab-initio calculations, franck-condon analysis, ionization-energy, emission-spectra, potential-energy, photoionization, states, obro, dioxide, alnc

Identifiers

Local EPrints ID: 18915
URI: http://eprints.soton.ac.uk/id/eprint/18915
PURE UUID: 560788ae-b1e2-445a-941b-fc6c94c8c8b6

Catalogue record

Date deposited: 18 Jan 2006
Last modified: 17 Jul 2017 16:34

Export record

Altmetrics

Contributors

Author: F. T. Chau
Author: E. P. F. Lee
Author: D. K. W. Mok
Author: D. C. Wang
Author: J. M. Dyke

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×